ChemSpider 2D Image | comazaphilone E | C22H24O8

comazaphilone E

  • Molecular FormulaC22H24O8
  • Average mass416.421 Da
  • Monoisotopic mass416.147125 Da
  • ChemSpider ID26392222

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate [ACD/IUPAC Name]
(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl-3,4-dihydroxy-2-methoxy-6-methylbenzoat [German] [ACD/IUPAC Name]
3,4-Dihydroxy-2-méthoxy-6-méthylbenzoate de (6R,7R)-7-hydroxy-7-méthyl-8-oxo-3-[(1E)-1-propén-1-yl]-5,6,7,8-tétrahydro-1H-isochromén-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy-2-methoxy-6-methyl-, (6R,7R)-5,6,7,8-tetrahydro-7-hydroxy-7-methyl-8-oxo-3-[(1E)-1-propen-1-yl]-1H-2-benzopyran-6-yl ester [ACD/Index Name]
comazaphilone E
rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
  • Miscellaneous

    • Chemical Class:

      An azaphilone that is 5,6,7,8-tetrahydro-1<element>H</element>-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at positi on 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from <ital>Penicillium commune</ital>, it exhibits antibacterial and antineoplastic activities. ChEBI CHEBI:70014
      An azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at positi; on 3 and a (3,4-d ihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70014
      An azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dih ydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. ChEBI CHEBI:70014

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 684.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 239.8±25.0 °C
Index of Refraction: 1.631
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.90
ACD/KOC (pH 5.5): 554.01
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 30.90
ACD/KOC (pH 7.4): 357.45
Polar Surface Area: 123 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 296.9±5.0 cm3

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